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CHEMDIV-ZINC04917964

 MMsINC code: MMs00966774
Type: Neutral
Formula: C16H20N4O
SMILES:   O=C(NCc1cccnc1)Cn1nc2CCC(Cc2c1)C
InChI:   InChI=1/C16H20N4O/c1-12-4-5-15-14(7-12)10-20(19-15)11-16(21)18-9-13-3-2-6-17-8-13/h2-3,6,8,10,12H,4-5,7,9,11H2,1H3,(H,18,21)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.363 g/mol  logS: -2.00129  SlogP: 2.25204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329037  Sterimol/B1: 2.83278  Sterimol/B2: 3.26305  Sterimol/B3: 3.97772
  Sterimol/B4: 4.67155  Sterimol/L: 19.1536 
 
 Surface and Volume Properties
  Accessible surface: 565.964  Positive charged surface: 431.467  Negative charged surface: 134.497  Volume: 285.375
  Hydrophobic surface: 450.66  Hydrophilic surface: 115.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.